1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide

C17H17N5O3S2 — CID 29259570

IUPAC1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide
SMILESCc1nnc(NC(=O)c2cc(-c3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)s1
InChIInChI=1S/C17H17N5O3S2/c1-11-19-20-17(26-11)18-16(23)14-9-15(12-5-3-2-4-6-12)22(21-14)13-7-8-27(24,25)10-13/h2-6,9,13H,7-8,10H2,1H3,(H,18,20,23)/t13-/m1/s1
InChIKeySNYBIRHWFSQLDT-CYBMUJFWSA-N
MW403.49 g/mol
LogP2.32
Rot. Bonds4

About 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide

1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide (PubChem CID 29259570) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide
PubChem CID29259570
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Name1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide
SMILESCc1nnc(NC(=O)c2cc(-c3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)s1
InChIInChI=1S/C17H17N5O3S2/c1-11-19-20-17(26-11)18-16(23)14-9-15(12-5-3-2-4-6-12)22(21-14)13-7-8-27(24,25)10-13/h2-6,9,13H,7-8,10H2,1H3,(H,18,20,23)/t13-/m1/s1
InChIKeySNYBIRHWFSQLDT-CYBMUJFWSA-N
XLogP2.32
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide?
The IUPAC name of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide (CID 29259570) is 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide is Cc1nnc(NC(=O)c2cc(-c3ccccc3)n([C@@H]3CCS(=O)(=O)C3)n2)s1.
What is the InChIKey of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide?
The InChIKey is SNYBIRHWFSQLDT-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-11-19-20-17(26-11)18-16(23)14-9-15(12-5-3-2-4-6-12)22(21-14)13-7-8-27(24,25)10-13/h2-6,9,13H,7-8,10H2,1H3,(H,18,20,23)/t13-/m1/s1.
What are the key properties of 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide?
1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1,1-dioxothiolan-3-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrazole-3-carboxamide is sourced from PubChem (CID 29259570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).